(3aR,6aR)-2-acetyl-5-[(3-methyl-1,2-oxazol-5-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 510950
• 分子式: C14H19N3O4
• 平均质量: 293.31836
• 单一同位素质量: 293.1375561
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C)CN(C2)Cc1onc(c1)C)C(=O)O
• Canonical SMILES: CC(=O)N1C[C@@H]2[C@](C1)(CN(C2)Cc1onc(c1)C)C(=O)O
• InChI: InChI=1S/C14H19N3O4/c1-9-3-12(21-15-9)6-16-4-11-5-17(10(2)18)8-14(11,7-16)13(19)20/h3,11H,4-8H2,1-2H3,(H,19,20)/t11-,14-/m1/s1
• InChIKey: PCPLQNVTOLCNJQ-BXUZGUMPSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-acetyl-5-[(3-methyl-1,2-oxazol-5-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-acetyl-5-[(3-methyl-1,2-oxazol-5-yl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-acetyl-5-[(3-methylisoxazol-5-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3875055
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.9121716
• LogD (pH = 7.4): -3.937276
• Log P: -3.9110744
• 摩尔折射率: 74.4525 cm^3
• 极化性: 28.39322 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.59
• LOG S: -2.15
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 3